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• W2020156232 abstract "The UV/visible spectra of a series of indigo derivatives have been evaluated by using ab initio methods. The combination of the Polarizable continuum model for estimating bulk solvent effects with the TD-B3LYP∕6-311+G(2d,p)∕∕B3LYP∕6-311G(d,p) level of approximation, leads to an accurate description of the wavelength of maximum absorption of indigoïds compounds. Using this procedure, we have assessed the effects of both the surroundings (solvent and solid state) and the substitution pattern. For the latter, we obtained a mean absolute deviation of only 7 nm (0.02 eV) compared to experiment, for a set of 86 molecules/solvents." @default.
• W2020156232 created "2016-06-24" @default.
• W2020156232 creator A5020352602 @default.
• W2020156232 creator A5026449917 @default.
• W2020156232 creator A5049749524 @default.
• W2020156232 creator A5074452215 @default.
• W2020156232 date "2006-02-16" @default.
• W2020156232 modified "2023-10-05" @default.
• W2020156232 title "Substitution and chemical environment effects on the absorption spectrum of indigo" @default.
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• W2020156232 doi "https://doi.org/10.1063/1.2166018" @default.
• W2020156232 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16497027" @default.
• W2020156232 hasPublicationYear "2006" @default.
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